GENERAL INFO

Title: 000210907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H26N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1227.53163353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9254 1.1991 0.8704 1.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1221 -157.6514 -185.0131 -0.6248 -3.0936 -3.0196

JOB |

Energies

Energy Value Units
SCF Done: -1227.53162070 Eh
Zero-point correction 0.455588 Eh
Thermal correction to Energy 0.483293 Eh
Thermal correction to Enthalpy 0.484237 Eh
Thermal correction to Gibbs Free Energy 0.395412 Eh
Sum of electronic and zero-point Energies -1227.076033 Eh
Sum of electronic and thermal Energies -1227.048328 Eh
Sum of electronic and thermal Enthalpies -1227.047384 Eh
Sum of electronic and thermal Free Energies -1227.136209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9605 -1.2264 0.7911 1.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1366 -158.2401 -184.6286 1.1079 0.5985 4.4276

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